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AURORAFEINCHEMIE-ZINC02391329

 MMsINC code: MMs00452942
Type: Neutral
Formula: C6H13O4P
SMILES:   P(OCC)(OCC)(OC=C)=O
InChI:   InChI=1/C6H13O4P/c1-4-8-11(7,9-5-2)10-6-3/h4H,1,5-6H2,2-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.01262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.14 g/mol  logS: -0.66156  SlogP: 1.2574  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114797  Sterimol/B1: 2.42876  Sterimol/B2: 3.23727  Sterimol/B3: 4.17664
  Sterimol/B4: 6.12139  Sterimol/L: 12.1026 
 
 Surface and Volume Properties
  Accessible surface: 399.56  Positive charged surface: 246.278  Negative charged surface: 153.281  Volume: 167
  Hydrophobic surface: 254.084  Hydrophilic surface: 145.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.